NP-MRD: Showing NP-Card for Tautomycin (NP0011956)

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Record Information

Version

2.0

Created at

2021-01-05 21:28:58 UTC

Updated at

2021-07-15 17:10:26 UTC

NP-MRD ID

NP0011956

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tautomycin

Provided By

NPAtlas

Description

Tautomycin is found in Streptomyces griseochromogenes and Streptomyces spiroverticillatus. Tautomycin was first documented in 1990 (PMID: 2387775). Based on a literature review very few articles have been published on (3R,4R,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]Undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121573D          

120122  0  0  0  0            999 V2000
    4.9602   -0.3611   -4.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    0.7169   -3.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490    0.2706   -2.1894 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0114    0.6714   -1.3049 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3052    0.1755   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.0656   -1.7572 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6545   -1.3966   -1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -2.0631   -1.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -2.1002   -2.3791 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5905   -3.5861   -2.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543   -1.5264   -1.9543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7692   -2.3215   -2.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -1.6992   -0.4972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3169   -1.2391    0.1099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6838    0.2047    0.0891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8308    0.7350   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242    0.2788    0.8703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9095   -0.4754    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1469   -0.0251   -0.1159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2980    1.4599   -0.3116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4475    2.3164    0.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3781    1.6297    1.3244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1517    2.5251    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3951   -0.6415   -1.5153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6961   -0.1622   -2.0536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7560   -0.4756   -1.0166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7206   -1.4662   -1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1580   -1.1357    0.1999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2604   -1.4203    1.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0095   -0.2301    1.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1140   -0.5840    2.6335 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1364   -1.4951    2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7701    0.6895    3.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9064    1.7009    3.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9338    0.8545    2.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1439   -0.4285    0.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5070    0.7306   -1.7144 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7964    0.3517   -0.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7725   -0.5647   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4253   -1.0738   -1.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1067   -0.9899    1.3288 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3267   -0.2575    1.8516 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0781    1.1154    1.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772   -0.6957    3.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8235   -1.2514    3.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9744   -1.5172    2.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7682   -1.5369    5.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241   -2.0633    5.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287   -1.1366    5.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8471   -0.6192    4.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743   -0.1581    4.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    2.1474   -2.0289 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552    2.4023   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    3.1909   -1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -0.9691   -4.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580   -0.0178   -5.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208   -1.0562   -4.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1793   -0.8459   -2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411    1.7392   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    0.8851    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.5392   -1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208    0.4760   -2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -1.8803   -3.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -3.9725   -2.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -3.8721   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -4.0134   -2.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -0.4915   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -2.2055   -3.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218   -2.8131   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -1.2588    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -1.7551   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709   -1.6800    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    0.7625    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801    1.4730   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488    0.0007   -2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    1.3498   -1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -0.3071    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3857    1.7051   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0614    1.7093   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1201    2.8457    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    3.1883   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031    1.5870    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825    2.1566    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385    3.5376    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221    2.7414    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903   -0.1491   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2321   -1.7199   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6500    0.8909   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8777   -0.7194   -3.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3002    0.4466   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8264   -1.2340   -2.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3205   -2.4849   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7065   -1.4056   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6953   -2.0980   -0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7750   -1.9421    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9814   -2.1852    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3050    0.4363    2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4006    0.3913    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6601   -1.1018    3.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9032   -2.5699    2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0928   -1.3290    2.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3776   -1.2354    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3411    2.2295    2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6022    2.3600    4.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2413    1.1194    4.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2365    0.1155   -2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663   -0.9435    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4111   -2.0741    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2087   -0.4771    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0986    1.2103    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8126   -2.4490    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0651   -0.6482    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9184   -1.6077    3.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570    2.3072   -3.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9272    1.5707   -1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303    3.3971   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1536    2.5207   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103    2.9664   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001    4.1333   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    3.5105   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
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 19 24  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 33 35  2  0  0  0  0
 28 36  1  0  0  0  0
  3 37  1  0  0  0  0
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 22 17  1  0  0  0  0
 50 44  1  0  0  0  0
 36 19  1  0  0  0  0
  1 55  1  0  0  0  0
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  3 58  1  6  0  0  0
  4 59  1  1  0  0  0
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  6 61  1  0  0  0  0
  6 62  1  0  0  0  0
  9 63  1  6  0  0  0
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 54119  1  0  0  0  0
 54120  1  0  0  0  0
M  END

     RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
    4.9602   -0.3611   -4.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    0.7169   -3.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490    0.2706   -2.1894 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0114    0.6714   -1.3049 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3052    0.1755   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.0656   -1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   -1.3966   -1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -2.0631   -1.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -2.1002   -2.3791 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5905   -3.5861   -2.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543   -1.5264   -1.9543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7692   -2.3215   -2.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -1.6992   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -1.2391    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838    0.2047    0.0891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8308    0.7350   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121573D          

120122  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0011956

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C1=C(C(=O)OC1=O)C([H])([H])[H])C([H])([H])C(=O)O[C@@]([H])([C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])O[C@@]2(O[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1

> <INCHI_KEY>
RFCWHQNNCOJYTR-IRCAEPKSSA-N

> <FORMULA>
C41H66O13

> <MOLECULAR_WEIGHT>
766.966

> <EXACT_MASS>
766.450342185

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
83.67045378563198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
6.011322574666669

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.105479965284875

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.519947236543143

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8921722244112074

> <JCHEM_POLAR_SURFACE_AREA>
192.18999999999997

> <JCHEM_REFRACTIVITY>
198.75460000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tautomycin

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
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    8.2552    2.4023   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       4.960  -0.361  -4.368  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.994   0.717  -3.500  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.149   0.271  -2.189  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.011   0.671  -1.305  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.305   0.176  -0.011  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.705   0.066  -1.757  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.655  -1.397  -1.746  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.528  -2.063  -1.227  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.522  -2.100  -2.379  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.591  -3.586  -2.231  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.154  -1.526  -1.954  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.769  -2.321  -2.675  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.062  -1.699  -0.497  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.317  -1.239   0.110  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.684   0.205   0.089  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.831   0.735  -1.282  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.024   0.279   0.870  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.910  -0.475   0.211  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.147  -0.025  -0.116  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.298   1.460  -0.312  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.447   2.316   0.559  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.378   1.630   1.324  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.152   2.525   1.367  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.395  -0.642  -1.515  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.696  -0.162  -2.054  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.756  -0.476  -1.017  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.721  -1.466  -1.647  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.158  -1.136   0.200  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.260  -1.420   1.179  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.009  -0.230   1.659  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.114  -0.584   2.634  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.136  -1.495   2.054  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.770   0.690   3.042  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.906   1.701   3.724  0.00  0.00           C+0
HETATM   35  O   UNK     0     -11.934   0.855   2.817  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.144  -0.429   0.774  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.507   0.731  -1.714  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.796   0.352  -0.386  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.773  -0.565  -0.052  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.425  -1.074  -1.010  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.107  -0.990   1.329  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.327  -0.258   1.852  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.078   1.115   1.861  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.677  -0.696   3.208  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.823  -1.251   3.628  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.974  -1.517   2.710  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.768  -1.537   5.041  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.724  -2.063   5.676  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.529  -1.137   5.508  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.847  -0.619   4.401  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.674  -0.158   4.464  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.843   2.147  -2.029  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.255   2.402  -1.467  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.964   3.191  -1.433  0.00  0.00           C+0
HETATM   55  H   UNK     0       5.903  -0.969  -4.314  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.858  -0.018  -5.438  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.121  -1.056  -4.186  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.179  -0.846  -2.224  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.841   1.739  -1.190  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.714   0.885   0.511  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.905   0.539  -1.114  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.521   0.476  -2.793  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.590  -1.880  -3.472  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.337  -3.973  -2.971  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.950  -3.872  -1.209  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.578  -4.013  -2.418  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.188  -0.492  -2.326  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.633  -2.205  -3.640  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.022  -2.813  -0.256  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.825  -1.259   0.035  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.158  -1.755  -0.481  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.471  -1.680   1.150  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.906   0.763   0.665  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.680   1.473  -1.379  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.049   0.001  -2.080  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.954   1.350  -1.643  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.748  -0.307   1.815  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.386   1.705  -0.162  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.061   1.709  -1.376  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.120   2.846   1.298  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.999   3.188  -0.010  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.703   1.587   2.419  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.383   2.157   2.090  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.438   3.538   1.773  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.722   2.741   0.376  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.590  -0.149  -2.143  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.232  -1.720  -1.525  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.650   0.891  -2.324  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.878  -0.719  -3.012  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.300   0.447  -0.833  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.826  -1.234  -2.746  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.320  -2.485  -1.593  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.707  -1.406  -1.159  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.695  -2.098  -0.175  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.775  -1.942   2.058  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.981  -2.185   0.793  0.00  0.00           H+0
HETATM   97  H   UNK     0      -8.305   0.436   2.238  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.401   0.391   0.835  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.660  -1.102   3.521  0.00  0.00           H+0
HETATM  100  H   UNK     0     -10.903  -2.570   2.163  0.00  0.00           H+0
HETATM  101  H   UNK     0     -12.093  -1.329   2.605  0.00  0.00           H+0
HETATM  102  H   UNK     0     -11.378  -1.235   0.983  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.341   2.229   2.955  0.00  0.00           H+0
HETATM  104  H   UNK     0     -10.602   2.360   4.308  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.241   1.119   4.416  0.00  0.00           H+0
HETATM  106  H   UNK     0       7.237   0.116  -2.346  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.266  -0.944   2.030  0.00  0.00           H+0
HETATM  108  H   UNK     0       8.411  -2.074   1.275  0.00  0.00           H+0
HETATM  109  H   UNK     0      10.209  -0.477   1.188  0.00  0.00           H+0
HETATM  110  H   UNK     0       8.099   1.210   2.019  0.00  0.00           H+0
HETATM  111  H   UNK     0      11.813  -2.449   2.136  0.00  0.00           H+0
HETATM  112  H   UNK     0      12.065  -0.648   2.019  0.00  0.00           H+0
HETATM  113  H   UNK     0      12.918  -1.608   3.293  0.00  0.00           H+0
HETATM  114  H   UNK     0       6.957   2.307  -3.123  0.00  0.00           H+0
HETATM  115  H   UNK     0       8.927   1.571  -1.674  0.00  0.00           H+0
HETATM  116  H   UNK     0       8.630   3.397  -1.841  0.00  0.00           H+0
HETATM  117  H   UNK     0       8.154   2.521  -0.370  0.00  0.00           H+0
HETATM  118  H   UNK     0       5.710   2.966  -0.397  0.00  0.00           H+0
HETATM  119  H   UNK     0       6.600   4.133  -1.368  0.00  0.00           H+0
HETATM  120  H   UNK     0       5.114   3.510  -2.076  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   37   58                                             
CONECT    4    3    5    6   59                                             
CONECT    5    4   60                                                       
CONECT    6    4    7   61   62                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   63                                             
CONECT   10    9   64   65   66                                             
CONECT   11    9   12   13   67                                             
CONECT   12   11   68                                                       
CONECT   13   11   14   69   70                                             
CONECT   14   13   15   71   72                                             
CONECT   15   14   16   17   73                                             
CONECT   16   15   74   75   76                                             
CONECT   17   15   18   22   77                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   24   36                                             
CONECT   20   19   21   78   79                                             
CONECT   21   20   22   80   81                                             
CONECT   22   21   23   17   82                                             
CONECT   23   22   83   84   85                                             
CONECT   24   19   25   86   87                                             
CONECT   25   24   26   88   89                                             
CONECT   26   25   27   28   90                                             
CONECT   27   26   91   92   93                                             
CONECT   28   26   29   36   94                                             
CONECT   29   28   30   95   96                                             
CONECT   30   29   31   97   98                                             
CONECT   31   30   32   33   99                                             
CONECT   32   31  100  101  102                                             
CONECT   33   31   34   35                                                  
CONECT   34   33  103  104  105                                             
CONECT   35   33                                                            
CONECT   36   28   19                                                       
CONECT   37    3   38   52  106                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42  107  108                                             
CONECT   42   41   43   44  109                                             
CONECT   43   42  110                                                       
CONECT   44   42   45   50                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45  111  112  113                                             
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   44                                                  
CONECT   51   50                                                            
CONECT   52   37   53   54  114                                             
CONECT   53   52  115  116  117                                             
CONECT   54   52  118  119  120                                             
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    6                                                            
CONECT   63    9                                                            
CONECT   64   10                                                            
CONECT   65   10                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   13                                                            
CONECT   71   14                                                            
CONECT   72   14                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   16                                                            
CONECT   76   16                                                            
CONECT   77   17                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   21                                                            
CONECT   81   21                                                            
CONECT   82   22                                                            
CONECT   83   23                                                            
CONECT   84   23                                                            
CONECT   85   23                                                            
CONECT   86   24                                                            
CONECT   87   24                                                            
CONECT   88   25                                                            
CONECT   89   25                                                            
CONECT   90   26                                                            
CONECT   91   27                                                            
CONECT   92   27                                                            
CONECT   93   27                                                            
CONECT   94   28                                                            
CONECT   95   29                                                            
CONECT   96   29                                                            
CONECT   97   30                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   32                                                            
CONECT  101   32                                                            
CONECT  102   32                                                            
CONECT  103   34                                                            
CONECT  104   34                                                            
CONECT  105   34                                                            
CONECT  106   37                                                            
CONECT  107   41                                                            
CONECT  108   41                                                            
CONECT  109   42                                                            
CONECT  110   43                                                            
CONECT  111   46                                                            
CONECT  112   46                                                            
CONECT  113   46                                                            
CONECT  114   52                                                            
CONECT  115   53                                                            
CONECT  116   53                                                            
CONECT  117   53                                                            
CONECT  118   54                                                            
CONECT  119   54                                                            
CONECT  120   54                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  244    0
END

RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
    4.9602   -0.3611   -4.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    0.7169   -3.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490    0.2706   -2.1894 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0114    0.6714   -1.3049 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3052    0.1755   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.0656   -1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   -1.3966   -1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -2.0631   -1.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -2.1002   -2.3791 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5905   -3.5861   -2.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543   -1.5264   -1.9543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7692   -2.3215   -2.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7139    0.8851    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3R,4R,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-Dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoic acid	Generator

Chemical Formula

C₄₁H₆₆O₁₃

Average Mass

766.9660 Da

Monoisotopic Mass

766.45034 Da

IUPAC Name

(3R,4R,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate

Traditional Name

tautomycin

CAS Registry Number

Not Available

SMILES

CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C

InChI Identifier

InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1

InChI Key

RFCWHQNNCOJYTR-IRCAEPKSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces griseochromogenes	LOTUS Database	35616633
Streptomyces spiroverticillatus	NPAtlas	2387775

Species Where Detected

Species Name	Source	Reference
Streptomyces sp.	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.88	ALOGPS
logP	6.01	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.52	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	192.19 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	198.75 m³·mol⁻¹	ChemAxon
Polarizability	83.67 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA020429

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017872

Chemspider ID

389529

KEGG Compound ID

C05372

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440646

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cheng XC, Ubukata M, Isono K: The structure of tautomycin, a dialkylmaleic anhydride antibiotic. J Antibiot (Tokyo). 1990 Jul;43(7):809-19. doi: 10.7164/antibiotics.43.809. [PubMed:2387775 ]

Showing NP-Card for Tautomycin (NP0011956)

MOL for NP0011956 (Tautomycin)

3D MOL for NP0011956 (Tautomycin)

3D SDF for NP0011956 (Tautomycin)

3D-SDF for NP0011956 (Tautomycin)

PDB for NP0011956 (Tautomycin)

3D PDB for NP0011956 (Tautomycin)

SMILES for NP0011956 (Tautomycin)

INCHI for NP0011956 (Tautomycin)

Structure for NP0011956 (Tautomycin)

3D Structure for NP0011956 (Tautomycin)